PubChemLite - Physapubenolide (C30H40O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)OC(=O)C)C

InChI

InChI=1S/C30H40O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,16,18-21,23-25,33,35H,9-13H2,1-6H3

InChIKey

OPYWYTLAPWWTKW-UHFFFAOYSA-N

Compound name

[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	529.27962	216.3
[M+Na]+	551.26156	223.0
[M-H]-	527.26506	223.4
[M+NH4]+	546.30616	226.3
[M+K]+	567.23550	223.5
[M+H-H2O]+	511.26960	212.7
[M+HCOO]-	573.27054	213.8
[M+CH3COO]-	587.28619	249.4
[M+Na-2H]-	549.24701	214.7
[M]+	528.27179	221.2
[M]-	528.27289	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.27962

216.3

[M+Na]+

551.26156

223.0

[M-H]-

527.26506

223.4

[M+NH4]+

546.30616

226.3

[M+K]+

567.23550

223.5

[M+H-H2O]+

511.26960

212.7

[M+HCOO]-

573.27054

213.8

[M+CH3COO]-

587.28619

249.4

[M+Na-2H]-

549.24701

214.7

[M]+

528.27179

221.2

[M]-

528.27289

221.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Physapubenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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